============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 10 1.000 -15.245 3.486 -12.803 -99.200 -91.000 HIS 25 0.900 7.997 -4.702 -10.172 -99.200 -91.000 TRP 35 1.040 -0.468 8.779 5.595 -99.200 -91.000 TRP6 35 1.020 -0.880 7.261 3.872 -99.200 -91.000 PHE 40 1.000 -2.502 20.509 -6.396 -99.200 -91.000 TYR 42 0.840 -1.965 21.487 -12.163 -99.200 -91.000 TYR 50 0.840 -16.470 10.061 -10.629 -99.200 -91.000 PHE 73 1.000 -9.832 32.977 -11.507 -99.200 -91.000 TYR 93 0.840 -7.119 20.809 -5.112 -99.200 -91.000 PHE 94 1.000 -7.013 13.013 -8.544 -99.200 -91.000 PHE 97 1.000 -3.067 13.673 1.609 -99.200 -91.000 HIS 101 0.900 9.700 11.989 0.043 -99.200 -91.000 PHE 103 1.000 3.425 3.936 -5.558 -99.200 -91.000 PHE 132 1.000 1.890 16.986 1.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vhiA1 MET 469 HA -0.02 -0.08 0.02 -0.75 4.52 3.69 1vhiA1 MET 469 HB2 -0.01 -0.01 -0.00 -0.04 2.15 2.09 1vhiA1 MET 469 HB3 -0.01 -0.03 -0.04 -0.04 2.03 1.91 1vhiA1 MET 469 HG2 -0.01 -0.01 -0.04 -0.04 2.63 2.53 1vhiA1 MET 469 HG3 -0.01 -0.00 -0.09 -0.04 2.56 2.42 1vhiA1 MET 469 HE3 -0.01 -0.01 -0.04 -0.04 2.10 1.99 1vhiA1 GLY 470 H -0.02 -0.01 -0.24 -0.55 8.43 7.61 1vhiA1 GLY 470 HA2 -0.02 0.18 0.83 -0.51 4.01 4.49 1vhiA1 GLY 470 HA3 -0.02 0.29 0.39 -0.51 4.01 4.15 1vhiA1 GLN 471 H -0.01 0.16 0.16 -0.55 8.47 8.24 1vhiA1 GLN 471 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.93 1vhiA1 GLN 471 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 1vhiA1 GLN 471 HA -0.01 0.03 0.27 -0.75 4.36 3.89 1vhiA1 GLN 471 HB2 -0.00 0.02 0.18 -0.04 2.15 2.30 1vhiA1 GLN 471 HB3 -0.01 0.02 0.15 -0.04 2.02 2.15 1vhiA1 GLN 471 HG2 -0.00 0.01 -0.06 -0.04 2.40 2.31 1vhiA1 GLN 471 HG3 -0.00 0.00 0.05 -0.04 2.39 2.40 1vhiA1 GLY 472 H -0.01 0.14 0.22 -0.55 8.43 8.24 1vhiA1 GLY 472 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 1vhiA1 GLY 472 HA3 -0.01 0.10 0.46 -0.51 4.01 4.05 1vhiA1 GLY 473 H -0.01 0.38 0.00 -0.55 8.43 8.26 1vhiA1 GLY 473 HA2 -0.01 0.00 0.25 -0.51 4.01 3.74 1vhiA1 GLY 473 HA3 -0.01 0.05 0.24 -0.51 4.01 3.78 1vhiA1 SER 474 H -0.02 0.26 -0.41 -0.55 8.46 7.74 1vhiA1 SER 474 HA -0.03 0.15 0.62 -0.75 4.49 4.47 1vhiA1 SER 474 HB2 -0.02 0.05 -0.30 -0.04 3.95 3.64 1vhiA1 SER 474 HB3 -0.03 0.01 -0.09 -0.04 3.93 3.78 1vhiA1 ASN 475 H -0.05 0.24 0.14 -0.55 8.53 8.32 1vhiA1 ASN 475 HD21 -0.03 0.09 -0.11 -0.04 7.03 6.95 1vhiA1 ASN 475 HD22 -0.04 -0.01 -0.01 -0.04 7.74 7.64 1vhiA1 ASN 475 HA -0.08 0.20 0.81 -0.75 4.76 4.94 1vhiA1 ASN 475 HB2 -0.09 -0.02 -0.03 -0.04 2.88 2.70 1vhiA1 ASN 475 HB3 -0.11 0.04 0.04 -0.04 2.79 2.72 1vhiA1 PRO 476 HA -0.18 0.08 0.57 -0.51 4.44 4.39 1vhiA1 PRO 476 HB2 -1.07 -0.06 0.05 -0.04 2.28 1.16 1vhiA1 PRO 476 HB3 -0.20 0.11 0.13 -0.04 2.02 2.02 1vhiA1 PRO 476 HG2 -0.74 -0.10 0.15 -0.04 2.03 1.30 1vhiA1 PRO 476 HG3 -0.27 0.13 0.10 -0.04 2.03 1.94 1vhiA1 PRO 476 HD2 -0.17 0.13 0.24 -0.04 3.68 3.83 1vhiA1 PRO 476 HD3 -0.13 0.21 0.18 -0.04 3.65 3.87 1vhiA1 LYS 477 H -0.12 0.20 0.19 -0.55 8.42 8.14 1vhiA1 LYS 477 HA -0.08 0.11 0.27 -0.75 4.32 3.87 1vhiA1 LYS 477 HB2 -0.01 0.05 0.18 -0.04 1.87 2.05 1vhiA1 LYS 477 HB3 0.07 -0.01 0.08 -0.04 1.79 1.88 1vhiA1 LYS 477 HG2 0.03 0.00 -0.05 -0.04 1.46 1.41 1vhiA1 LYS 477 HG3 -0.00 0.04 0.07 -0.04 1.46 1.53 1vhiA1 LYS 477 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 1vhiA1 LYS 477 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 1vhiA1 LYS 477 HE2 0.00 0.02 0.03 -0.04 2.99 3.01 1vhiA1 LYS 477 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1vhiA1 PHE 478 H -0.39 0.07 -0.34 -0.55 8.34 7.12 1vhiA1 PHE 478 HA -0.02 0.17 0.58 -0.75 4.62 4.59 1vhiA1 PHE 478 HB2 -0.08 0.03 -0.01 -0.04 3.15 3.05 1vhiA1 PHE 478 HB3 -0.06 0.01 0.11 -0.04 3.06 3.07 1vhiA1 PHE 478 HD2 0.01 0.02 -0.19 -0.04 7.28 7.08 1vhiA1 PHE 478 HE2 0.03 0.03 -0.03 -0.04 7.38 7.37 1vhiA1 PHE 478 HZ 0.02 0.03 -0.00 -0.04 7.32 7.32 1vhiA1 GLU 479 H -0.71 0.41 -0.16 -0.55 8.60 7.60 1vhiA1 GLU 479 HA -0.01 0.08 0.39 -0.75 4.29 3.99 1vhiA1 GLU 479 HB2 -0.54 -0.03 0.18 -0.04 2.09 1.66 1vhiA1 GLU 479 HB3 -0.19 0.01 0.06 -0.04 1.99 1.82 1vhiA1 GLU 479 HG2 -0.11 0.01 0.03 -0.04 2.34 2.23 1vhiA1 GLU 479 HG3 -0.05 0.02 0.03 -0.04 2.34 2.30 1vhiA1 ASN 480 H -0.13 0.28 -0.29 -0.55 8.53 7.84 1vhiA1 ASN 480 HD21 -0.05 -0.03 -0.05 -0.04 7.03 6.85 1vhiA1 ASN 480 HD22 -0.04 0.01 -0.06 -0.04 7.74 7.61 1vhiA1 ASN 480 HA -0.03 0.05 0.30 -0.75 4.76 4.33 1vhiA1 ASN 480 HB2 -0.04 0.12 -0.02 -0.04 2.88 2.90 1vhiA1 ASN 480 HB3 -0.02 0.03 -0.03 -0.04 2.79 2.72 1vhiA1 ILE 481 H 0.01 0.26 -0.38 -0.55 8.25 7.59 1vhiA1 ILE 481 HA 0.02 0.04 0.53 -0.75 4.18 4.01 1vhiA1 ILE 481 HB 0.06 0.08 0.21 -0.04 1.89 2.20 1vhiA1 ILE 481 HG12 0.03 -0.01 -0.04 -0.04 1.49 1.43 1vhiA1 ILE 481 HG13 0.02 0.00 -0.07 -0.04 1.21 1.13 1vhiA1 ILE 481 HG23 0.04 -0.02 -0.05 -0.04 0.93 0.86 1vhiA1 ILE 481 HD13 0.05 -0.02 -0.20 -0.04 0.88 0.66 1vhiA1 ALA 482 H 0.05 0.55 -0.12 -0.55 8.40 8.34 1vhiA1 ALA 482 HA 0.04 0.09 0.11 -0.75 4.34 3.83 1vhiA1 ALA 482 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 1vhiA1 GLU 483 H 0.01 0.52 -0.09 -0.55 8.60 8.49 1vhiA1 GLU 483 HA 0.02 0.03 0.43 -0.75 4.29 4.01 1vhiA1 GLU 483 HB2 -0.00 0.06 0.07 -0.04 2.09 2.17 1vhiA1 GLU 483 HB3 0.00 -0.01 -0.11 -0.04 1.99 1.83 1vhiA1 GLU 483 HG2 0.01 0.02 0.01 -0.04 2.34 2.33 1vhiA1 GLU 483 HG3 -0.00 -0.02 -0.03 -0.04 2.34 2.24 1vhiA1 GLY 484 H 0.01 0.50 -0.26 -0.55 8.43 8.13 1vhiA1 GLY 484 HA2 0.01 -0.01 0.50 -0.51 4.01 3.99 1vhiA1 GLY 484 HA3 0.01 0.08 0.34 -0.51 4.01 3.93 1vhiA1 LEU 485 H 0.02 0.71 -0.09 -0.55 8.37 8.47 1vhiA1 LEU 485 HA 0.02 -0.02 0.45 -0.75 4.35 4.05 1vhiA1 LEU 485 HB2 0.04 0.21 0.07 -0.04 1.64 1.91 1vhiA1 LEU 485 HB3 0.04 -0.06 -0.06 -0.04 1.64 1.52 1vhiA1 LEU 485 HG 0.03 0.08 -0.06 -0.04 1.64 1.65 1vhiA1 LEU 485 HD13 0.04 -0.00 -0.22 -0.04 0.93 0.71 1vhiA1 LEU 485 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.72 1vhiA1 ARG 486 H 0.03 0.57 -0.10 -0.55 8.46 8.41 1vhiA1 ARG 486 HA 0.04 0.02 0.28 -0.75 4.34 3.92 1vhiA1 ARG 486 HB2 0.03 0.11 0.20 -0.04 1.90 2.19 1vhiA1 ARG 486 HB3 0.03 -0.06 0.02 -0.04 1.80 1.75 1vhiA1 ARG 486 HG2 0.04 0.01 0.09 -0.04 1.67 1.77 1vhiA1 ARG 486 HG3 0.04 0.14 0.08 -0.04 1.67 1.89 1vhiA1 ARG 486 HD2 0.03 -0.05 -0.02 -0.04 3.22 3.13 1vhiA1 ARG 486 HD3 0.03 -0.05 0.01 -0.04 3.22 3.17 1vhiA1 ALA 487 H 0.02 0.49 -0.33 -0.55 8.40 8.03 1vhiA1 ALA 487 HA 0.01 0.02 0.37 -0.75 4.34 3.98 1vhiA1 ALA 487 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1vhiA1 LEU 488 H 0.01 0.55 0.00 -0.55 8.37 8.39 1vhiA1 LEU 488 HA -0.00 -0.01 0.40 -0.75 4.35 3.98 1vhiA1 LEU 488 HB2 0.01 0.09 0.23 -0.04 1.64 1.93 1vhiA1 LEU 488 HB3 0.00 -0.07 0.06 -0.04 1.64 1.59 1vhiA1 LEU 488 HG 0.00 0.16 0.08 -0.04 1.64 1.84 1vhiA1 LEU 488 HD13 -0.00 -0.04 0.00 -0.04 0.93 0.85 1vhiA1 LEU 488 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1vhiA1 LEU 489 H 0.02 0.70 -0.10 -0.55 8.37 8.44 1vhiA1 LEU 489 HA 0.02 -0.03 0.38 -0.75 4.35 3.96 1vhiA1 LEU 489 HB2 0.06 0.29 0.06 -0.04 1.64 2.01 1vhiA1 LEU 489 HB3 0.08 0.01 -0.05 -0.04 1.64 1.63 1vhiA1 LEU 489 HG 0.30 -0.06 -0.04 -0.04 1.64 1.79 1vhiA1 LEU 489 HD13 0.03 -0.03 -0.09 -0.04 0.93 0.80 1vhiA1 LEU 489 HD23 0.14 -0.00 -0.13 -0.04 0.89 0.86 1vhiA1 ALA 490 H -0.01 0.53 -0.21 -0.55 8.40 8.17 1vhiA1 ALA 490 HA -0.08 -0.03 0.39 -0.75 4.34 3.87 1vhiA1 ALA 490 HB3 0.02 0.02 0.09 -0.04 1.41 1.49 1vhiA1 ARG 491 H -0.06 0.42 -0.54 -0.55 8.46 7.73 1vhiA1 ARG 491 HA -0.06 0.03 0.60 -0.75 4.34 4.15 1vhiA1 ARG 491 HB2 -0.03 0.25 0.14 -0.04 1.90 2.23 1vhiA1 ARG 491 HB3 -0.02 -0.14 0.07 -0.04 1.80 1.67 1vhiA1 ARG 491 HG2 -0.01 -0.08 0.01 -0.04 1.67 1.56 1vhiA1 ARG 491 HG3 -0.01 0.21 0.10 -0.04 1.67 1.93 1vhiA1 ARG 491 HD2 -0.01 -0.00 0.03 -0.04 3.22 3.20 1vhiA1 ARG 491 HD3 -0.00 -0.08 0.02 -0.04 3.22 3.12 1vhiA1 SER 492 H -0.19 0.63 -0.18 -0.55 8.46 8.18 1vhiA1 SER 492 HA -0.05 0.12 0.95 -0.75 4.49 4.75 1vhiA1 SER 492 HB2 0.02 -0.06 0.03 -0.04 3.95 3.90 1vhiA1 SER 492 HB3 0.01 -0.09 0.01 -0.04 3.93 3.82 1vhiA1 HIS 493 H 0.07 0.12 0.02 -0.55 8.41 8.08 1vhiA1 HIS 493 HA 0.01 0.29 0.95 -0.75 4.63 5.12 1vhiA1 HIS 493 HB2 0.01 -0.05 0.13 -0.04 3.26 3.31 1vhiA1 HIS 493 HB3 -0.00 -0.03 0.15 -0.04 3.20 3.27 1vhiA1 HIS 493 HD2 0.01 -0.04 -0.09 -0.04 6.97 6.80 1vhiA1 HIS 493 HE1 0.01 -0.05 0.01 -0.04 7.75 7.67 1vhiA1 VAL 494 H 0.06 0.26 -0.22 -0.55 8.24 7.80 1vhiA1 VAL 494 HA 0.05 0.11 0.61 -0.75 4.13 4.14 1vhiA1 VAL 494 HB 0.08 -0.13 0.04 -0.04 2.12 2.07 1vhiA1 VAL 494 HG13 0.07 0.01 -0.11 -0.04 0.97 0.90 1vhiA1 VAL 494 HG23 0.17 0.04 -0.31 -0.04 0.95 0.81 1vhiA1 GLU 495 H 0.02 0.04 0.14 -0.55 8.60 8.26 1vhiA1 GLU 495 HA -0.07 0.19 0.66 -0.75 4.29 4.32 1vhiA1 GLU 495 HB2 -0.04 0.06 0.12 -0.04 2.09 2.19 1vhiA1 GLU 495 HB3 -0.02 0.07 0.11 -0.04 1.99 2.12 1vhiA1 GLU 495 HG2 0.01 -0.12 0.03 -0.04 2.34 2.23 1vhiA1 GLU 495 HG3 -0.00 0.06 0.04 -0.04 2.34 2.40 1vhiA1 ARG 496 H -0.14 0.13 0.22 -0.55 8.46 8.11 1vhiA1 ARG 496 HA -0.34 0.11 0.76 -0.75 4.34 4.11 1vhiA1 ARG 496 HB2 -0.21 0.03 -0.07 -0.04 1.90 1.60 1vhiA1 ARG 496 HB3 -0.54 0.02 0.05 -0.04 1.80 1.29 1vhiA1 ARG 496 HG2 -0.33 -0.02 0.04 -0.04 1.67 1.32 1vhiA1 ARG 496 HG3 -0.27 0.04 0.01 -0.04 1.67 1.40 1vhiA1 ARG 496 HD2 -2.22 -0.07 -0.09 -0.04 3.22 0.79 1vhiA1 ARG 496 HD3 -0.51 0.12 -0.06 -0.04 3.22 2.73 1vhiA1 THR 497 H -0.09 0.10 0.18 -0.55 8.28 7.91 1vhiA1 THR 497 HA -0.12 0.14 0.66 -0.75 4.39 4.31 1vhiA1 THR 497 HB -0.11 0.08 0.13 -0.04 4.32 4.39 1vhiA1 THR 497 HG23 -0.07 0.02 -0.10 -0.04 1.22 1.02 1vhiA1 THR 498 H -0.15 0.20 0.17 -0.55 8.28 7.95 1vhiA1 THR 498 HA -0.06 0.23 0.91 -0.75 4.39 4.72 1vhiA1 THR 498 HB -0.06 -0.20 0.23 -0.04 4.32 4.25 1vhiA1 THR 498 HG23 -0.04 0.04 -0.04 -0.04 1.22 1.14 1vhiA1 ASP 499 H -0.04 0.16 0.19 -0.55 8.40 8.16 1vhiA1 ASP 499 HA -0.04 0.18 0.65 -0.75 4.63 4.66 1vhiA1 ASP 499 HB2 -0.03 -0.07 0.17 -0.04 2.71 2.73 1vhiA1 ASP 499 HB3 -0.03 0.07 -0.12 -0.04 2.70 2.58 1vhiA1 GLU 500 H -0.05 -0.03 0.05 -0.55 8.60 8.02 1vhiA1 GLU 500 HA -0.04 0.17 0.61 -0.75 4.29 4.27 1vhiA1 GLU 500 HB2 -0.05 -0.08 0.15 -0.04 2.09 2.06 1vhiA1 GLU 500 HB3 -0.06 0.03 -0.04 -0.04 1.99 1.87 1vhiA1 GLU 500 HG2 -0.02 0.07 0.07 -0.04 2.34 2.41 1vhiA1 GLU 500 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.31 1vhiA1 GLY 501 H -0.15 -0.08 -0.17 -0.55 8.43 7.48 1vhiA1 GLY 501 HA2 -0.30 -0.03 0.25 -0.51 4.01 3.41 1vhiA1 GLY 501 HA3 -0.17 0.18 0.19 -0.51 4.01 3.70 1vhiA1 THR 502 H -0.22 -0.13 -0.26 -0.55 8.28 7.13 1vhiA1 THR 502 HA -0.19 0.17 0.46 -0.75 4.39 4.07 1vhiA1 THR 502 HB -0.02 0.05 -0.15 -0.04 4.32 4.16 1vhiA1 THR 502 HG23 -0.03 0.04 -0.13 -0.04 1.22 1.06 1vhiA1 TRP 503 H 0.12 0.24 0.16 -0.55 7.97 7.95 1vhiA1 TRP 503 HE1 -0.04 0.04 0.06 -0.04 10.20 10.22 1vhiA1 TRP 503 HA 0.08 0.19 0.48 -0.75 4.62 4.63 1vhiA1 TRP 503 HB2 -0.08 0.10 0.36 -0.04 3.23 3.57 1vhiA1 TRP 503 HB3 0.07 -0.02 0.11 -0.04 3.23 3.34 1vhiA1 TRP 503 HD1 -0.08 0.07 0.23 -0.04 7.22 7.40 1vhiA1 TRP 503 HE3 0.16 -0.09 -0.44 -0.04 7.59 7.19 1vhiA1 TRP 503 HZ2 0.00 0.01 -0.06 -0.04 7.44 7.36 1vhiA1 TRP 503 HZ3 0.12 0.16 -0.11 -0.04 7.13 7.26 1vhiA1 TRP 503 HH2 0.05 0.06 -0.19 -0.04 7.19 7.07 1vhiA1 VAL 504 H 0.13 0.38 0.46 -0.55 8.24 8.66 1vhiA1 VAL 504 HA 0.31 0.10 0.76 -0.75 4.13 4.55 1vhiA1 VAL 504 HB 0.12 -0.04 0.05 -0.04 2.12 2.21 1vhiA1 VAL 504 HG13 0.09 0.00 -0.21 -0.04 0.97 0.81 1vhiA1 VAL 504 HG23 -0.12 0.02 -0.12 -0.04 0.95 0.68 1vhiA1 ALA 505 H 0.24 0.50 0.22 -0.55 8.40 8.82 1vhiA1 ALA 505 HA 0.01 0.28 1.11 -0.75 4.34 5.00 1vhiA1 ALA 505 HB3 -0.19 -0.03 -0.04 -0.04 1.41 1.11 1vhiA1 GLY 506 H 0.02 0.55 0.43 -0.55 8.43 8.88 1vhiA1 GLY 506 HA2 0.10 0.10 0.55 -0.51 4.01 4.25 1vhiA1 GLY 506 HA3 0.12 0.10 0.46 -0.51 4.01 4.18 1vhiA1 VAL 507 H -0.01 0.42 0.37 -0.55 8.24 8.47 1vhiA1 VAL 507 HA -0.00 0.28 0.81 -0.75 4.13 4.46 1vhiA1 VAL 507 HB -0.06 -0.03 0.07 -0.04 2.12 2.05 1vhiA1 VAL 507 HG13 -0.08 0.01 -0.18 -0.04 0.97 0.67 1vhiA1 VAL 507 HG23 -0.06 -0.02 -0.24 -0.04 0.95 0.59 1vhiA1 PHE 508 H 0.11 0.57 0.33 -0.55 8.34 8.81 1vhiA1 PHE 508 HA -0.07 0.19 0.91 -0.75 4.62 4.90 1vhiA1 PHE 508 HB2 -0.05 -0.02 -0.07 -0.04 3.15 2.96 1vhiA1 PHE 508 HB3 -0.01 -0.05 0.18 -0.04 3.06 3.14 1vhiA1 PHE 508 HD2 -0.05 -0.03 -0.14 -0.04 7.28 7.01 1vhiA1 PHE 508 HE2 -0.45 -0.01 -0.13 -0.04 7.38 6.75 1vhiA1 PHE 508 HZ -0.83 0.02 -0.11 -0.04 7.32 6.35 1vhiA1 VAL 509 H -0.55 0.63 0.36 -0.55 8.24 8.13 1vhiA1 VAL 509 HA -0.16 0.32 0.95 -0.75 4.13 4.49 1vhiA1 VAL 509 HB -1.38 -0.05 0.06 -0.04 2.12 0.71 1vhiA1 VAL 509 HG13 -0.20 0.01 -0.13 -0.04 0.97 0.61 1vhiA1 VAL 509 HG23 -0.48 0.01 -0.23 -0.04 0.95 0.21 1vhiA1 TYR 510 H -0.18 0.61 0.39 -0.55 8.29 8.57 1vhiA1 TYR 510 HA -0.06 0.25 1.15 -0.75 4.56 5.14 1vhiA1 TYR 510 HB2 0.05 0.03 0.04 -0.04 3.06 3.14 1vhiA1 TYR 510 HB3 -0.06 -0.03 -0.28 -0.04 2.98 2.56 1vhiA1 TYR 510 HD2 0.11 0.02 -0.23 -0.04 7.15 7.01 1vhiA1 TYR 510 HE2 0.07 -0.01 -0.15 -0.04 6.85 6.71 1vhiA1 GLY 511 H 0.15 0.56 0.28 -0.55 8.43 8.88 1vhiA1 GLY 511 HA2 0.07 -0.02 0.32 -0.51 4.01 3.88 1vhiA1 GLY 511 HA3 -0.03 0.21 0.76 -0.51 4.01 4.45 1vhiA1 GLY 512 H -0.01 0.29 0.03 -0.55 8.43 8.20 1vhiA1 GLY 512 HA2 0.00 0.18 0.21 -0.51 4.01 3.89 1vhiA1 GLY 512 HA3 0.01 0.02 0.38 -0.51 4.01 3.91 1vhiA1 SER 513 H 0.04 0.46 0.33 -0.55 8.46 8.74 1vhiA1 SER 513 HA 0.03 0.16 0.54 -0.75 4.49 4.47 1vhiA1 SER 513 HB2 0.02 0.01 0.12 -0.04 3.95 4.05 1vhiA1 SER 513 HB3 0.02 0.26 -0.23 -0.04 3.93 3.94 1vhiA1 LYS 514 H 0.02 0.24 0.18 -0.55 8.42 8.31 1vhiA1 LYS 514 HA 0.04 0.13 0.18 -0.75 4.32 3.91 1vhiA1 LYS 514 HB2 0.01 0.07 0.16 -0.04 1.87 2.06 1vhiA1 LYS 514 HB3 0.00 0.00 0.07 -0.04 1.79 1.82 1vhiA1 LYS 514 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.41 1vhiA1 LYS 514 HG3 0.02 -0.01 0.07 -0.04 1.46 1.49 1vhiA1 LYS 514 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 1vhiA1 LYS 514 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1vhiA1 LYS 514 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.91 1vhiA1 LYS 514 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1vhiA1 THR 515 H 0.03 0.07 -0.16 -0.55 8.28 7.66 1vhiA1 THR 515 HA 0.07 0.13 0.39 -0.75 4.39 4.23 1vhiA1 THR 515 HB 0.04 0.02 -0.02 -0.04 4.32 4.32 1vhiA1 THR 515 HG23 0.04 0.02 -0.01 -0.04 1.22 1.23 1vhiA1 SER 516 H 0.05 0.05 -0.19 -0.55 8.46 7.82 1vhiA1 SER 516 HA 0.06 0.07 0.46 -0.75 4.49 4.32 1vhiA1 SER 516 HB2 0.04 0.04 0.15 -0.04 3.95 4.14 1vhiA1 SER 516 HB3 0.04 0.07 0.03 -0.04 3.93 4.03 1vhiA1 LEU 517 H 0.07 0.57 -0.13 -0.55 8.37 8.34 1vhiA1 LEU 517 HA 0.15 0.00 0.16 -0.75 4.35 3.91 1vhiA1 LEU 517 HB2 0.09 0.04 0.02 -0.04 1.64 1.75 1vhiA1 LEU 517 HB3 0.23 0.01 -0.12 -0.04 1.64 1.73 1vhiA1 LEU 517 HG 0.08 -0.03 -0.01 -0.04 1.64 1.64 1vhiA1 LEU 517 HD13 0.09 0.01 -0.23 -0.04 0.93 0.76 1vhiA1 LEU 517 HD23 0.11 -0.00 -0.32 -0.04 0.89 0.64 1vhiA1 TYR 518 H 0.13 0.62 -0.03 -0.55 8.29 8.47 1vhiA1 TYR 518 HA -0.16 0.02 0.45 -0.75 4.56 4.12 1vhiA1 TYR 518 HB2 -0.07 0.03 0.15 -0.04 3.06 3.13 1vhiA1 TYR 518 HB3 -0.04 0.03 0.20 -0.04 2.98 3.13 1vhiA1 TYR 518 HD2 -0.07 0.02 -0.06 -0.04 7.15 7.00 1vhiA1 TYR 518 HE2 -0.11 -0.01 -0.02 -0.04 6.85 6.67 1vhiA1 ASN 519 H 0.10 0.50 -0.33 -0.55 8.53 8.25 1vhiA1 ASN 519 HD21 0.15 -0.07 -0.03 -0.04 7.03 7.04 1vhiA1 ASN 519 HD22 0.10 0.03 -0.06 -0.04 7.74 7.77 1vhiA1 ASN 519 HA -0.04 -0.04 0.44 -0.75 4.76 4.37 1vhiA1 ASN 519 HB2 0.09 0.33 0.25 -0.04 2.88 3.51 1vhiA1 ASN 519 HB3 0.10 -0.04 -0.07 -0.04 2.79 2.74 1vhiA1 LEU 520 H 0.02 0.57 0.02 -0.55 8.37 8.44 1vhiA1 LEU 520 HA 0.04 0.03 0.41 -0.75 4.35 4.07 1vhiA1 LEU 520 HB2 0.12 0.07 0.04 -0.04 1.64 1.82 1vhiA1 LEU 520 HB3 0.28 0.04 -0.06 -0.04 1.64 1.85 1vhiA1 LEU 520 HG 0.06 0.01 -0.02 -0.04 1.64 1.65 1vhiA1 LEU 520 HD13 0.09 0.00 -0.12 -0.04 0.93 0.86 1vhiA1 LEU 520 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.88 1vhiA1 ARG 521 H -0.29 0.55 -0.24 -0.55 8.46 7.94 1vhiA1 ARG 521 HA -0.51 -0.00 0.31 -0.75 4.34 3.38 1vhiA1 ARG 521 HB2 -1.74 0.02 0.05 -0.04 1.90 0.19 1vhiA1 ARG 521 HB3 -0.63 0.11 0.16 -0.04 1.80 1.41 1vhiA1 ARG 521 HG2 -0.48 -0.01 -0.24 -0.04 1.67 0.90 1vhiA1 ARG 521 HG3 -0.74 -0.03 -0.03 -0.04 1.67 0.82 1vhiA1 ARG 521 HD2 -0.71 0.02 -0.06 -0.04 3.22 2.43 1vhiA1 ARG 521 HD3 -0.43 -0.06 -0.02 -0.04 3.22 2.67 1vhiA1 ARG 522 H -0.44 0.53 -0.11 -0.55 8.46 7.89 1vhiA1 ARG 522 HA -0.34 0.03 0.37 -0.75 4.34 3.65 1vhiA1 ARG 522 HB2 -0.82 0.24 0.21 -0.04 1.90 1.48 1vhiA1 ARG 522 HB3 -0.45 -0.04 0.09 -0.04 1.80 1.36 1vhiA1 ARG 522 HG2 -0.70 -0.03 -0.00 -0.04 1.67 0.89 1vhiA1 ARG 522 HG3 -0.48 0.01 0.08 -0.04 1.67 1.24 1vhiA1 ARG 522 HD2 -0.68 0.01 0.01 -0.04 3.22 2.52 1vhiA1 ARG 522 HD3 -1.11 -0.06 -0.01 -0.04 3.22 2.01 1vhiA1 GLY 523 H -0.08 0.43 -0.37 -0.55 8.43 7.86 1vhiA1 GLY 523 HA2 0.07 0.03 0.45 -0.51 4.01 4.05 1vhiA1 GLY 523 HA3 0.05 0.03 0.28 -0.51 4.01 3.86 1vhiA1 THR 524 H -0.01 0.75 0.03 -0.55 8.28 8.50 1vhiA1 THR 524 HA 0.04 -0.00 0.33 -0.75 4.39 4.01 1vhiA1 THR 524 HB 0.02 0.06 0.12 -0.04 4.32 4.48 1vhiA1 THR 524 HG23 0.08 -0.02 -0.09 -0.04 1.22 1.15 1vhiA1 ALA 525 H -0.06 0.57 -0.24 -0.55 8.40 8.12 1vhiA1 ALA 525 HA 0.01 0.06 0.10 -0.75 4.34 3.75 1vhiA1 ALA 525 HB3 -0.09 0.04 0.07 -0.04 1.41 1.39 1vhiA1 LEU 526 H -0.00 0.30 -0.23 -0.55 8.37 7.89 1vhiA1 LEU 526 HA 0.02 0.03 0.34 -0.75 4.35 3.98 1vhiA1 LEU 526 HB2 0.06 0.04 0.04 -0.04 1.64 1.73 1vhiA1 LEU 526 HB3 0.05 -0.07 0.06 -0.04 1.64 1.64 1vhiA1 LEU 526 HG 0.02 0.31 0.11 -0.04 1.64 2.03 1vhiA1 LEU 526 HD13 0.22 -0.04 -0.07 -0.04 0.93 0.99 1vhiA1 LEU 526 HD23 0.03 -0.03 -0.01 -0.04 0.89 0.84 1vhiA1 ALA 527 H 0.04 0.54 -0.17 -0.55 8.40 8.27 1vhiA1 ALA 527 HA 0.05 0.03 0.61 -0.75 4.34 4.27 1vhiA1 ALA 527 HB3 0.06 -0.03 0.09 -0.04 1.41 1.49 1vhiA1 ILE 528 H 0.07 0.54 -0.26 -0.55 8.25 8.04 1vhiA1 ILE 528 HA 0.12 0.19 1.00 -0.75 4.18 4.73 1vhiA1 ILE 528 HB 0.14 0.02 -0.00 -0.04 1.89 2.00 1vhiA1 ILE 528 HG12 0.34 -0.02 -0.13 -0.04 1.49 1.65 1vhiA1 ILE 528 HG13 0.14 0.04 -0.73 -0.04 1.21 0.62 1vhiA1 ILE 528 HG23 0.31 -0.05 -0.19 -0.04 0.93 0.95 1vhiA1 ILE 528 HD13 0.08 -0.03 -0.11 -0.04 0.88 0.79 1vhiA1 PRO 529 HA 0.06 0.16 0.55 -0.51 4.44 4.70 1vhiA1 PRO 529 HB2 0.05 -0.03 -0.02 -0.04 2.28 2.24 1vhiA1 PRO 529 HB3 0.04 0.01 0.09 -0.04 2.02 2.12 1vhiA1 PRO 529 HG2 0.04 -0.00 0.03 -0.04 2.03 2.05 1vhiA1 PRO 529 HG3 0.04 0.11 -0.01 -0.04 2.03 2.13 1vhiA1 PRO 529 HD2 0.06 0.02 0.16 -0.04 3.68 3.87 1vhiA1 PRO 529 HD3 0.06 0.34 -0.14 -0.04 3.65 3.88 1vhiA1 GLN 530 H 0.12 0.07 -0.39 -0.55 8.47 7.72 1vhiA1 GLN 530 HE21 0.01 0.07 0.01 -0.04 6.97 7.02 1vhiA1 GLN 530 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.60 1vhiA1 GLN 530 HA 0.17 0.12 0.40 -0.75 4.36 4.30 1vhiA1 GLN 530 HB2 0.12 0.00 -0.01 -0.04 2.15 2.22 1vhiA1 GLN 530 HB3 0.09 -0.01 0.13 -0.04 2.02 2.19 1vhiA1 GLN 530 HG2 -0.06 -0.09 -0.05 -0.04 2.40 2.16 1vhiA1 GLN 530 HG3 0.03 0.03 -0.07 -0.04 2.39 2.33 1vhiA1 CYS 531 H 0.18 0.40 -0.40 -0.55 8.50 8.13 1vhiA1 CYS 531 HA 0.41 0.27 1.05 -0.75 4.58 5.55 1vhiA1 CYS 531 HB2 0.18 -0.02 0.08 -0.04 2.97 3.17 1vhiA1 CYS 531 HB3 0.24 -0.09 -0.16 -0.04 2.97 2.92 1vhiA1 ARG 532 H 0.13 0.39 0.35 -0.55 8.46 8.77 1vhiA1 ARG 532 HA -0.03 0.18 0.74 -0.75 4.34 4.48 1vhiA1 ARG 532 HB2 -0.37 -0.08 0.08 -0.04 1.90 1.48 1vhiA1 ARG 532 HB3 -0.20 0.01 0.03 -0.04 1.80 1.60 1vhiA1 ARG 532 HG2 -0.58 -0.01 -0.36 -0.04 1.67 0.69 1vhiA1 ARG 532 HG3 -0.70 -0.05 -0.07 -0.04 1.67 0.81 1vhiA1 ARG 532 HD2 -0.12 -0.07 0.07 -0.04 3.22 3.06 1vhiA1 ARG 532 HD3 -0.03 0.36 0.18 -0.04 3.22 3.68 1vhiA1 LEU 533 H -0.00 0.23 0.17 -0.55 8.37 8.22 1vhiA1 LEU 533 HA 0.06 0.26 1.05 -0.75 4.35 4.97 1vhiA1 LEU 533 HB2 -0.06 -0.03 0.06 -0.04 1.64 1.57 1vhiA1 LEU 533 HB3 -0.08 0.12 0.03 -0.04 1.64 1.68 1vhiA1 LEU 533 HG 0.04 -0.10 -0.33 -0.04 1.64 1.21 1vhiA1 LEU 533 HD13 -0.09 0.00 -0.05 -0.04 0.93 0.75 1vhiA1 LEU 533 HD23 0.07 -0.00 -0.08 -0.04 0.89 0.84 1vhiA1 THR 534 H 0.05 0.51 0.39 -0.55 8.28 8.68 1vhiA1 THR 534 HA 0.05 0.11 0.78 -0.75 4.39 4.58 1vhiA1 THR 534 HB 0.02 0.05 0.11 -0.04 4.32 4.46 1vhiA1 THR 534 HG23 0.19 -0.00 -0.01 -0.04 1.22 1.36 1vhiA1 PRO 535 HA -0.10 0.06 0.63 -0.51 4.44 4.52 1vhiA1 PRO 535 HB2 -0.06 0.12 0.02 -0.04 2.28 2.32 1vhiA1 PRO 535 HB3 -0.05 0.01 0.15 -0.04 2.02 2.09 1vhiA1 PRO 535 HG2 -0.03 0.02 0.02 -0.04 2.03 2.00 1vhiA1 PRO 535 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 1vhiA1 PRO 535 HD2 -0.01 0.08 0.28 -0.04 3.68 3.99 1vhiA1 PRO 535 HD3 -0.04 0.15 0.12 -0.04 3.65 3.83 1vhiA1 LEU 536 H -0.09 0.08 0.16 -0.55 8.37 7.98 1vhiA1 LEU 536 HA -0.18 0.38 0.95 -0.75 4.35 4.74 1vhiA1 LEU 536 HB2 -0.05 -0.07 0.13 -0.04 1.64 1.60 1vhiA1 LEU 536 HB3 -0.07 0.02 0.07 -0.04 1.64 1.62 1vhiA1 LEU 536 HG -0.11 -0.02 -0.02 -0.04 1.64 1.45 1vhiA1 LEU 536 HD13 0.03 -0.03 0.02 -0.04 0.93 0.91 1vhiA1 LEU 536 HD23 0.01 0.02 -0.19 -0.04 0.89 0.69 1vhiA1 SER 537 H -0.49 0.42 0.31 -0.55 8.46 8.16 1vhiA1 SER 537 HA -0.08 0.15 0.82 -0.75 4.49 4.63 1vhiA1 SER 537 HB2 -0.17 0.01 -0.26 -0.04 3.95 3.49 1vhiA1 SER 537 HB3 -0.27 0.04 -0.06 -0.04 3.93 3.60 1vhiA1 ARG 538 H 0.06 0.15 0.16 -0.55 8.46 8.28 1vhiA1 ARG 538 HA 0.07 0.19 0.67 -0.75 4.34 4.51 1vhiA1 ARG 538 HB2 0.03 -0.07 0.07 -0.04 1.90 1.88 1vhiA1 ARG 538 HB3 -0.00 0.24 0.01 -0.04 1.80 2.01 1vhiA1 ARG 538 HG2 0.00 -0.02 -0.17 -0.04 1.67 1.45 1vhiA1 ARG 538 HG3 0.00 -0.12 -0.18 -0.04 1.67 1.33 1vhiA1 ARG 538 HD2 0.00 -0.06 -0.03 -0.04 3.22 3.09 1vhiA1 ARG 538 HD3 -0.01 0.13 -0.03 -0.04 3.22 3.28 1vhiA1 LEU 539 H 0.04 0.47 0.24 -0.55 8.37 8.57 1vhiA1 LEU 539 HA 0.03 0.16 0.70 -0.75 4.35 4.48 1vhiA1 LEU 539 HB2 0.11 0.11 -0.08 -0.04 1.64 1.73 1vhiA1 LEU 539 HB3 -0.02 -0.09 0.03 -0.04 1.64 1.52 1vhiA1 LEU 539 HG -0.07 0.07 -0.03 -0.04 1.64 1.57 1vhiA1 LEU 539 HD13 -0.06 -0.00 -0.12 -0.04 0.93 0.70 1vhiA1 LEU 539 HD23 0.02 -0.02 -0.16 -0.04 0.89 0.69 1vhiA1 PRO 540 HA -0.14 0.07 0.83 -0.51 4.44 4.69 1vhiA1 PRO 540 HB2 0.00 0.18 0.08 -0.04 2.28 2.50 1vhiA1 PRO 540 HB3 -0.01 0.06 0.00 -0.04 2.02 2.03 1vhiA1 PRO 540 HG2 -0.06 -0.01 -0.02 -0.04 2.03 1.90 1vhiA1 PRO 540 HG3 -0.04 0.03 0.04 -0.04 2.03 2.02 1vhiA1 PRO 540 HD2 -0.07 0.03 0.21 -0.04 3.68 3.81 1vhiA1 PRO 540 HD3 -0.02 0.17 0.09 -0.04 3.65 3.84 1vhiA1 PHE 541 H 0.08 0.47 0.21 -0.55 8.34 8.55 1vhiA1 PHE 541 HA 0.01 0.03 0.54 -0.75 4.62 4.45 1vhiA1 PHE 541 HB2 0.00 0.12 -0.03 -0.04 3.15 3.21 1vhiA1 PHE 541 HB3 0.01 -0.12 -0.14 -0.04 3.06 2.76 1vhiA1 PHE 541 HD2 0.01 0.08 -0.08 -0.04 7.28 7.25 1vhiA1 PHE 541 HE2 0.02 0.01 -0.12 -0.04 7.38 7.25 1vhiA1 PHE 541 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 1vhiA1 GLY 542 H 0.20 0.01 -0.03 -0.55 8.43 8.07 1vhiA1 GLY 542 HA2 0.04 0.27 0.57 -0.51 4.01 4.38 1vhiA1 GLY 542 HA3 0.05 -0.06 0.36 -0.51 4.01 3.85 1vhiA1 MET 543 H 0.05 0.04 0.10 -0.55 8.47 8.11 1vhiA1 MET 543 HA 0.01 0.10 -0.10 -0.75 4.52 3.78 1vhiA1 MET 543 HB2 0.02 -0.05 0.13 -0.04 2.15 2.21 1vhiA1 MET 543 HB3 0.01 0.02 -0.00 -0.04 2.03 2.02 1vhiA1 MET 543 HG2 0.00 0.06 0.07 -0.04 2.63 2.73 1vhiA1 MET 543 HG3 0.01 -0.02 0.02 -0.04 2.56 2.52 1vhiA1 MET 543 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1vhiA1 ALA 544 H -0.00 -0.01 -0.28 -0.55 8.40 7.57 1vhiA1 ALA 544 HA -0.02 0.26 0.80 -0.75 4.34 4.63 1vhiA1 ALA 544 HB3 -0.03 -0.01 0.00 -0.04 1.41 1.32 1vhiA1 PRO 545 HA -0.26 -0.12 0.25 -0.51 4.44 3.79 1vhiA1 PRO 545 HB2 0.01 -0.01 -0.01 -0.04 2.28 2.24 1vhiA1 PRO 545 HB3 0.16 0.06 0.06 -0.04 2.02 2.25 1vhiA1 PRO 545 HG2 0.04 -0.07 -0.05 -0.04 2.03 1.91 1vhiA1 PRO 545 HG3 0.07 0.21 -0.11 -0.04 2.03 2.15 1vhiA1 PRO 545 HD2 -0.02 0.10 0.09 -0.04 3.68 3.81 1vhiA1 PRO 545 HD3 0.00 0.23 -0.08 -0.04 3.65 3.76 1vhiA1 GLY 546 H -0.76 -0.02 0.12 -0.55 8.43 7.22 1vhiA1 GLY 546 HA2 -0.21 0.04 0.28 -0.51 4.01 3.61 1vhiA1 GLY 546 HA3 -0.25 -0.05 0.38 -0.51 4.01 3.57 1vhiA1 PRO 547 HA -0.03 0.20 0.78 -0.51 4.44 4.88 1vhiA1 PRO 547 HB2 -0.02 0.05 -0.01 -0.04 2.28 2.26 1vhiA1 PRO 547 HB3 -0.03 0.03 0.02 -0.04 2.02 2.00 1vhiA1 PRO 547 HG2 -0.01 -0.04 0.11 -0.04 2.03 2.04 1vhiA1 PRO 547 HG3 -0.03 0.04 0.06 -0.04 2.03 2.07 1vhiA1 PRO 547 HD2 -0.05 0.07 0.17 -0.04 3.68 3.84 1vhiA1 PRO 547 HD3 -0.09 0.08 0.20 -0.04 3.65 3.79 1vhiA1 GLY 548 H -0.01 -0.00 0.04 -0.55 8.43 7.92 1vhiA1 GLY 548 HA2 0.02 -0.06 0.34 -0.51 4.01 3.80 1vhiA1 GLY 548 HA3 0.01 0.19 0.01 -0.51 4.01 3.71 1vhiA1 PRO 549 HA 0.01 0.15 0.64 -0.51 4.44 4.73 1vhiA1 PRO 549 HB2 0.01 0.03 0.00 -0.04 2.28 2.29 1vhiA1 PRO 549 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1vhiA1 PRO 549 HG2 0.02 0.01 0.12 -0.04 2.03 2.14 1vhiA1 PRO 549 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 1vhiA1 PRO 549 HD2 0.03 0.06 0.21 -0.04 3.68 3.94 1vhiA1 PRO 549 HD3 0.02 0.12 0.01 -0.04 3.65 3.75 1vhiA1 GLN 550 H 0.02 0.06 0.03 -0.55 8.47 8.04 1vhiA1 GLN 550 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.93 1vhiA1 GLN 550 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 1vhiA1 GLN 550 HA 0.02 0.10 0.44 -0.75 4.36 4.17 1vhiA1 GLN 550 HB2 0.04 -0.04 -0.08 -0.04 2.15 2.03 1vhiA1 GLN 550 HB3 0.03 0.07 -0.04 -0.04 2.02 2.03 1vhiA1 GLN 550 HG2 0.02 -0.08 -0.05 -0.04 2.40 2.25 1vhiA1 GLN 550 HG3 0.03 -0.02 0.00 -0.04 2.39 2.37 1vhiA1 PRO 551 HA 0.02 0.08 0.57 -0.51 4.44 4.59 1vhiA1 PRO 551 HB2 0.02 0.01 -0.00 -0.04 2.28 2.26 1vhiA1 PRO 551 HB3 0.01 0.07 0.11 -0.04 2.02 2.16 1vhiA1 PRO 551 HG2 0.02 -0.01 0.07 -0.04 2.03 2.07 1vhiA1 PRO 551 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1vhiA1 PRO 551 HD2 0.02 0.05 0.22 -0.04 3.68 3.93 1vhiA1 PRO 551 HD3 0.01 0.23 0.15 -0.04 3.65 4.00 1vhiA1 GLY 552 H 0.02 0.17 0.12 -0.55 8.43 8.20 1vhiA1 GLY 552 HA2 0.04 0.05 0.26 -0.51 4.01 3.85 1vhiA1 GLY 552 HA3 0.02 0.09 0.30 -0.51 4.01 3.91 1vhiA1 PRO 553 HA 0.03 0.12 0.51 -0.51 4.44 4.59 1vhiA1 PRO 553 HB2 0.02 -0.00 -0.06 -0.04 2.28 2.19 1vhiA1 PRO 553 HB3 0.01 0.03 0.03 -0.04 2.02 2.04 1vhiA1 PRO 553 HG2 0.01 0.02 0.01 -0.04 2.03 2.02 1vhiA1 PRO 553 HG3 0.01 0.07 0.02 -0.04 2.03 2.09 1vhiA1 PRO 553 HD2 0.02 0.02 -0.18 -0.04 3.68 3.50 1vhiA1 PRO 553 HD3 0.02 0.09 0.05 -0.04 3.65 3.77 1vhiA1 LEU 554 H 0.04 0.58 -0.35 -0.55 8.37 8.09 1vhiA1 LEU 554 HA 0.03 0.13 0.57 -0.75 4.35 4.32 1vhiA1 LEU 554 HB2 0.03 0.13 -0.02 -0.04 1.64 1.74 1vhiA1 LEU 554 HB3 0.03 -0.06 0.01 -0.04 1.64 1.58 1vhiA1 LEU 554 HG 0.02 -0.05 -0.09 -0.04 1.64 1.49 1vhiA1 LEU 554 HD13 0.02 -0.01 0.01 -0.04 0.93 0.90 1vhiA1 LEU 554 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 1vhiA1 ARG 555 H 0.08 0.31 -0.26 -0.55 8.46 8.04 1vhiA1 ARG 555 HA 0.09 -0.04 0.49 -0.75 4.34 4.13 1vhiA1 ARG 555 HB2 0.18 0.19 0.07 -0.04 1.90 2.31 1vhiA1 ARG 555 HB3 0.34 -0.08 -0.14 -0.04 1.80 1.87 1vhiA1 ARG 555 HG2 0.09 -0.06 -0.06 -0.04 1.67 1.60 1vhiA1 ARG 555 HG3 0.07 0.13 -0.30 -0.04 1.67 1.53 1vhiA1 ARG 555 HD2 0.06 -0.07 -0.21 -0.04 3.22 2.96 1vhiA1 ARG 555 HD3 0.06 -0.14 -0.09 -0.04 3.22 3.01 1vhiA1 GLU 556 H 0.05 0.11 0.22 -0.55 8.60 8.44 1vhiA1 GLU 556 HA -0.16 0.07 0.85 -0.75 4.29 4.30 1vhiA1 GLU 556 HB2 -0.05 0.11 -0.10 -0.04 2.09 2.01 1vhiA1 GLU 556 HB3 -0.02 0.05 -0.18 -0.04 1.99 1.80 1vhiA1 GLU 556 HG2 0.02 0.03 0.19 -0.04 2.34 2.53 1vhiA1 GLU 556 HG3 0.00 -0.05 0.08 -0.04 2.34 2.33 1vhiA1 SER 557 H -0.41 0.68 0.38 -0.55 8.46 8.56 1vhiA1 SER 557 HA -0.51 0.06 0.60 -0.75 4.49 3.88 1vhiA1 SER 557 HB2 -0.38 -0.10 0.14 -0.04 3.95 3.56 1vhiA1 SER 557 HB3 -0.93 0.06 -0.06 -0.04 3.93 2.95 1vhiA1 ILE 558 H -0.08 0.12 0.13 -0.55 8.25 7.88 1vhiA1 ILE 558 HA -0.02 0.26 0.80 -0.75 4.18 4.46 1vhiA1 ILE 558 HB 0.01 -0.04 0.17 -0.04 1.89 1.99 1vhiA1 ILE 558 HG12 0.04 0.03 0.04 -0.04 1.49 1.56 1vhiA1 ILE 558 HG13 0.02 -0.04 0.07 -0.04 1.21 1.21 1vhiA1 ILE 558 HG23 0.01 0.02 -0.01 -0.04 0.93 0.91 1vhiA1 ILE 558 HD13 0.03 -0.00 -0.01 -0.04 0.88 0.86 1vhiA1 VAL 559 H -0.05 0.11 -0.25 -0.55 8.24 7.49 1vhiA1 VAL 559 HA 0.04 0.06 0.67 -0.75 4.13 4.15 1vhiA1 VAL 559 HB 0.02 0.04 0.11 -0.04 2.12 2.25 1vhiA1 VAL 559 HG13 0.13 0.03 0.02 -0.04 0.97 1.11 1vhiA1 VAL 559 HG23 0.02 -0.02 0.01 -0.04 0.95 0.92 1vhiA1 CYS 560 H 0.06 0.09 0.14 -0.55 8.50 8.24 1vhiA1 CYS 560 HA 0.08 0.38 1.07 -0.75 4.58 5.36 1vhiA1 CYS 560 HB2 0.04 -0.08 0.00 -0.04 2.97 2.89 1vhiA1 CYS 560 HB3 -0.01 0.09 0.13 -0.04 2.97 3.14 1vhiA1 TYR 561 H -0.10 0.50 0.34 -0.55 8.29 8.48 1vhiA1 TYR 561 HA -0.12 0.28 0.89 -0.75 4.56 4.85 1vhiA1 TYR 561 HB2 -0.92 0.03 0.05 -0.04 3.06 2.18 1vhiA1 TYR 561 HB3 -0.21 -0.05 -0.17 -0.04 2.98 2.52 1vhiA1 TYR 561 HD2 -0.38 0.01 -0.34 -0.04 7.15 6.39 1vhiA1 TYR 561 HE2 0.03 0.10 -0.22 -0.04 6.85 6.73 1vhiA1 PHE 562 H -0.37 0.58 0.43 -0.55 8.34 8.43 1vhiA1 PHE 562 HA -0.42 0.19 0.31 -0.75 4.62 3.94 1vhiA1 PHE 562 HB2 -0.18 0.19 0.15 -0.04 3.15 3.27 1vhiA1 PHE 562 HB3 -0.20 0.04 0.04 -0.04 3.06 2.89 1vhiA1 PHE 562 HD2 -0.10 0.02 -0.22 -0.04 7.28 6.94 1vhiA1 PHE 562 HE2 -0.06 -0.03 -0.13 -0.04 7.38 7.12 1vhiA1 PHE 562 HZ -0.06 -0.02 -0.25 -0.04 7.32 6.96 1vhiA1 MET 563 H 0.05 0.24 0.28 -0.55 8.47 8.49 1vhiA1 MET 563 HA -0.15 0.32 1.19 -0.75 4.52 5.13 1vhiA1 MET 563 HB2 -0.16 -0.04 0.04 -0.04 2.15 1.94 1vhiA1 MET 563 HB3 -0.29 0.05 -0.04 -0.04 2.03 1.70 1vhiA1 MET 563 HG2 0.21 0.05 0.01 -0.04 2.63 2.86 1vhiA1 MET 563 HG3 0.22 -0.05 -0.26 -0.04 2.56 2.43 1vhiA1 MET 563 HE3 0.27 0.01 -0.16 -0.04 2.10 2.17 1vhiA1 VAL 564 H -0.13 0.43 0.37 -0.55 8.24 8.36 1vhiA1 VAL 564 HA 0.02 0.25 0.85 -0.75 4.13 4.50 1vhiA1 VAL 564 HB -0.01 -0.12 0.18 -0.04 2.12 2.12 1vhiA1 VAL 564 HG13 0.08 0.03 -0.13 -0.04 0.97 0.90 1vhiA1 VAL 564 HG23 0.09 0.01 -0.14 -0.04 0.95 0.88 1vhiA1 PHE 565 H 0.12 0.67 0.44 -0.55 8.34 9.03 1vhiA1 PHE 565 HA 0.23 0.17 0.90 -0.75 4.62 5.18 1vhiA1 PHE 565 HB2 -0.26 -0.02 0.18 -0.04 3.15 3.00 1vhiA1 PHE 565 HB3 0.06 -0.00 0.02 -0.04 3.06 3.10 1vhiA1 PHE 565 HD2 -0.08 0.06 -0.11 -0.04 7.28 7.11 1vhiA1 PHE 565 HE2 -0.29 -0.01 -0.14 -0.04 7.38 6.91 1vhiA1 PHE 565 HZ -0.08 -0.01 -0.11 -0.04 7.32 7.08 1vhiA1 LEU 566 H 0.51 0.64 0.39 -0.55 8.37 9.36 1vhiA1 LEU 566 HA 0.51 0.29 0.84 -0.75 4.35 5.23 1vhiA1 LEU 566 HB2 0.18 0.02 -0.23 -0.04 1.64 1.58 1vhiA1 LEU 566 HB3 0.21 -0.13 0.02 -0.04 1.64 1.70 1vhiA1 LEU 566 HG 0.19 -0.06 -0.16 -0.04 1.64 1.58 1vhiA1 LEU 566 HD13 0.24 0.07 -0.18 -0.04 0.93 1.01 1vhiA1 LEU 566 HD23 -0.02 -0.01 -0.25 -0.04 0.89 0.57 1vhiA1 GLN 567 H 0.11 0.33 0.22 -0.55 8.47 8.59 1vhiA1 GLN 567 HE21 -0.39 -0.00 0.03 -0.04 6.97 6.56 1vhiA1 GLN 567 HE22 -1.60 0.07 -0.08 -0.04 7.69 6.04 1vhiA1 GLN 567 HA -0.11 0.16 1.15 -0.75 4.36 4.80 1vhiA1 GLN 567 HB2 -0.18 0.04 0.07 -0.04 2.15 2.04 1vhiA1 GLN 567 HB3 -0.29 -0.11 0.15 -0.04 2.02 1.73 1vhiA1 GLN 567 HG2 -1.38 0.09 -0.37 -0.04 2.40 0.70 1vhiA1 GLN 567 HG3 -0.69 0.11 -0.02 -0.04 2.39 1.75 1vhiA1 THR 568 H 0.07 0.20 0.06 -0.55 8.28 8.07 1vhiA1 THR 568 HA -0.02 0.25 0.76 -0.75 4.39 4.63 1vhiA1 THR 568 HB 0.07 -0.10 0.14 -0.04 4.32 4.38 1vhiA1 THR 568 HG23 -0.01 0.03 -0.49 -0.04 1.22 0.71 1vhiA1 HIS 569 H 0.15 0.21 0.13 -0.55 8.41 8.36 1vhiA1 HIS 569 HA 0.06 0.23 0.76 -0.75 4.63 4.93 1vhiA1 HIS 569 HB2 0.03 0.00 0.08 -0.04 3.26 3.34 1vhiA1 HIS 569 HB3 0.02 0.05 0.04 -0.04 3.20 3.27 1vhiA1 HIS 569 HD2 0.01 0.02 -0.02 -0.04 6.97 6.93 1vhiA1 HIS 569 HE1 0.04 0.05 -0.06 -0.04 7.75 7.73 1vhiA1 ILE 570 H 0.14 0.06 0.02 -0.55 8.25 7.91 1vhiA1 ILE 570 HA 0.09 0.18 0.53 -0.75 4.18 4.22 1vhiA1 ILE 570 HB 0.08 0.04 0.10 -0.04 1.89 2.07 1vhiA1 ILE 570 HG12 0.07 0.05 -0.01 -0.04 1.49 1.56 1vhiA1 ILE 570 HG13 0.09 -0.03 -0.06 -0.04 1.21 1.16 1vhiA1 ILE 570 HG23 0.10 0.02 0.06 -0.04 0.93 1.07 1vhiA1 ILE 570 HD13 0.05 0.02 0.04 -0.04 0.88 0.95 1vhiA1 PHE 571 H 0.22 0.09 -0.16 -0.55 8.34 7.93 1vhiA1 PHE 571 HA 0.03 0.10 0.17 -0.75 4.62 4.16 1vhiA1 PHE 571 HB2 0.02 0.31 0.11 -0.04 3.15 3.55 1vhiA1 PHE 571 HB3 0.03 -0.04 0.01 -0.04 3.06 3.02 1vhiA1 PHE 571 HD2 0.04 -0.03 -0.04 -0.04 7.28 7.22 1vhiA1 PHE 571 HE2 0.04 0.06 -0.09 -0.04 7.38 7.35 1vhiA1 PHE 571 HZ 0.04 0.07 -0.08 -0.04 7.32 7.31 1vhiA1 ALA 572 H 0.08 0.12 -0.62 -0.55 8.40 7.44 1vhiA1 ALA 572 HA -0.15 0.06 0.32 -0.75 4.34 3.82 1vhiA1 ALA 572 HB3 0.01 0.08 0.05 -0.04 1.41 1.51 1vhiA1 GLU 573 H 0.03 0.39 -0.18 -0.55 8.60 8.30 1vhiA1 GLU 573 HA -0.01 0.02 0.47 -0.75 4.29 4.02 1vhiA1 GLU 573 HB2 0.03 0.02 0.17 -0.04 2.09 2.27 1vhiA1 GLU 573 HB3 0.03 0.08 0.23 -0.04 1.99 2.29 1vhiA1 GLU 573 HG2 0.02 -0.01 0.00 -0.04 2.34 2.30 1vhiA1 GLU 573 HG3 0.01 -0.00 -0.14 -0.04 2.34 2.17 1vhiA1 VAL 574 H 0.01 0.54 -0.13 -0.55 8.24 8.11 1vhiA1 VAL 574 HA -0.01 0.02 0.23 -0.75 4.13 3.63 1vhiA1 VAL 574 HB 0.05 0.04 0.01 -0.04 2.12 2.18 1vhiA1 VAL 574 HG13 0.07 0.05 -0.05 -0.04 0.97 1.00 1vhiA1 VAL 574 HG23 0.15 0.00 -0.06 -0.04 0.95 1.00 1vhiA1 LEU 575 H -0.24 0.58 -0.23 -0.55 8.37 7.94 1vhiA1 LEU 575 HA -0.18 0.06 0.46 -0.75 4.35 3.93 1vhiA1 LEU 575 HB2 -0.66 0.09 0.05 -0.04 1.64 1.08 1vhiA1 LEU 575 HB3 -0.25 0.01 0.08 -0.04 1.64 1.44 1vhiA1 LEU 575 HG -0.12 -0.04 -0.26 -0.04 1.64 1.18 1vhiA1 LEU 575 HD13 -0.13 -0.00 -0.04 -0.04 0.93 0.72 1vhiA1 LEU 575 HD23 -0.16 -0.01 -0.12 -0.04 0.89 0.55 1vhiA1 LYS 576 H -0.10 0.62 -0.08 -0.55 8.42 8.31 1vhiA1 LYS 576 HA -0.06 -0.04 0.37 -0.75 4.32 3.84 1vhiA1 LYS 576 HB2 -0.04 -0.05 0.01 -0.04 1.87 1.75 1vhiA1 LYS 576 HB3 -0.04 0.24 0.19 -0.04 1.79 2.14 1vhiA1 LYS 576 HG2 -0.03 -0.03 -0.17 -0.04 1.46 1.19 1vhiA1 LYS 576 HG3 -0.02 -0.10 -0.11 -0.04 1.46 1.20 1vhiA1 LYS 576 HD2 -0.02 0.10 -0.16 -0.04 1.69 1.57 1vhiA1 LYS 576 HD3 -0.02 -0.03 -0.24 -0.04 1.68 1.36 1vhiA1 LYS 576 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1vhiA1 LYS 576 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.88 1vhiA1 ASP 577 H -0.04 0.55 -0.21 -0.55 8.40 8.15 1vhiA1 ASP 577 HA -0.02 0.00 0.48 -0.75 4.63 4.34 1vhiA1 ASP 577 HB2 -0.02 0.11 0.07 -0.04 2.71 2.83 1vhiA1 ASP 577 HB3 -0.01 -0.03 0.00 -0.04 2.70 2.62 1vhiA1 ALA 578 H -0.04 0.49 -0.19 -0.55 8.40 8.13 1vhiA1 ALA 578 HA -0.01 0.03 0.53 -0.75 4.34 4.13 1vhiA1 ALA 578 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 1vhiA1 ILE 579 H -0.04 0.57 -0.16 -0.55 8.25 8.08 1vhiA1 ILE 579 HA -0.01 -0.01 0.36 -0.75 4.18 3.76 1vhiA1 ILE 579 HB -0.04 0.09 0.09 -0.04 1.89 1.98 1vhiA1 ILE 579 HG12 -0.00 -0.04 -0.07 -0.04 1.49 1.34 1vhiA1 ILE 579 HG13 -0.04 0.23 -0.04 -0.04 1.21 1.32 1vhiA1 ILE 579 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.68 1vhiA1 ILE 579 HD13 -0.04 -0.03 -0.14 -0.04 0.88 0.62 1vhiA1 LYS 580 H -0.03 0.52 -0.11 -0.55 8.42 8.25 1vhiA1 LYS 580 HA -0.03 0.04 0.34 -0.75 4.32 3.92 1vhiA1 LYS 580 HB2 -0.02 0.11 0.20 -0.04 1.87 2.11 1vhiA1 LYS 580 HB3 -0.02 -0.02 -0.02 -0.04 1.79 1.69 1vhiA1 LYS 580 HG2 -0.04 -0.01 0.07 -0.04 1.46 1.44 1vhiA1 LYS 580 HG3 -0.03 0.13 0.08 -0.04 1.46 1.59 1vhiA1 LYS 580 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 1vhiA1 LYS 580 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.62 1vhiA1 LYS 580 HE2 -0.03 -0.01 0.06 -0.04 2.99 2.97 1vhiA1 LYS 580 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 1vhiA1 ASP 581 H -0.01 0.49 -0.16 -0.55 8.40 8.16 1vhiA1 ASP 581 HA -0.01 0.01 0.42 -0.75 4.63 4.29 1vhiA1 ASP 581 HB2 -0.01 0.09 0.12 -0.04 2.71 2.88 1vhiA1 ASP 581 HB3 -0.00 -0.04 -0.02 -0.04 2.70 2.59 1vhiA1 LEU 582 H -0.01 0.53 -0.24 -0.55 8.37 8.11 1vhiA1 LEU 582 HA -0.00 0.05 0.46 -0.75 4.35 4.11 1vhiA1 LEU 582 HB2 0.00 0.05 0.06 -0.04 1.64 1.72 1vhiA1 LEU 582 HB3 0.00 0.04 0.18 -0.04 1.64 1.82 1vhiA1 LEU 582 HG 0.01 -0.03 -0.23 -0.04 1.64 1.34 1vhiA1 LEU 582 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 1vhiA1 LEU 582 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 1vhiA1 VAL 583 H -0.01 0.64 0.02 -0.55 8.24 8.34 1vhiA1 VAL 583 HA 0.00 -0.05 0.19 -0.75 4.13 3.52 1vhiA1 VAL 583 HB -0.01 0.12 -0.04 -0.04 2.12 2.15 1vhiA1 VAL 583 HG13 -0.00 -0.03 0.00 -0.04 0.97 0.90 1vhiA1 VAL 583 HG23 -0.03 0.11 -0.00 -0.04 0.95 0.99 1vhiA1 MET 584 H -0.01 0.41 -0.38 -0.55 8.47 7.94 1vhiA1 MET 584 HA -0.01 0.04 0.41 -0.75 4.52 4.21 1vhiA1 MET 584 HB2 -0.01 -0.09 0.11 -0.04 2.15 2.12 1vhiA1 MET 584 HB3 -0.01 0.03 0.12 -0.04 2.03 2.13 1vhiA1 MET 584 HG2 -0.01 0.10 0.16 -0.04 2.63 2.84 1vhiA1 MET 584 HG3 -0.01 0.06 -0.06 -0.04 2.56 2.51 1vhiA1 MET 584 HE3 -0.01 -0.00 -0.11 -0.04 2.10 1.94 1vhiA1 THR 585 H -0.00 0.44 -0.50 -0.55 8.28 7.67 1vhiA1 THR 585 HA -0.00 -0.03 0.50 -0.75 4.39 4.10 1vhiA1 THR 585 HB -0.00 0.40 0.23 -0.04 4.32 4.92 1vhiA1 THR 585 HG23 -0.00 -0.06 -0.03 -0.04 1.22 1.09 1vhiA1 LYS 586 H -0.00 0.48 -0.38 -0.55 8.42 7.97 1vhiA1 LYS 586 HA 0.00 0.13 0.76 -0.75 4.32 4.45 1vhiA1 LYS 586 HB2 0.00 0.03 -0.03 -0.04 1.87 1.84 1vhiA1 LYS 586 HB3 0.01 -0.06 0.07 -0.04 1.79 1.77 1vhiA1 LYS 586 HG2 0.00 0.19 -0.13 -0.04 1.46 1.48 1vhiA1 LYS 586 HG3 0.01 -0.11 -0.11 -0.04 1.46 1.22 1vhiA1 LYS 586 HD2 0.00 -0.08 -0.07 -0.04 1.69 1.50 1vhiA1 LYS 586 HD3 0.00 0.10 -0.27 -0.04 1.68 1.47 1vhiA1 LYS 586 HE2 0.00 0.09 -0.13 -0.04 2.99 2.92 1vhiA1 LYS 586 HE3 0.01 -0.07 -0.15 -0.04 2.99 2.74 1vhiA1 PRO 587 HA 0.00 0.14 0.86 -0.51 4.44 4.93 1vhiA1 PRO 587 HB2 0.00 0.08 0.11 -0.04 2.28 2.43 1vhiA1 PRO 587 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1vhiA1 PRO 587 HG2 0.01 -0.01 0.10 -0.04 2.03 2.09 1vhiA1 PRO 587 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 1vhiA1 PRO 587 HD2 0.00 0.06 0.23 -0.04 3.68 3.94 1vhiA1 PRO 587 HD3 0.00 0.22 0.12 -0.04 3.65 3.95 1vhiA1 ALA 588 H 0.00 0.16 0.14 -0.55 8.40 8.16 1vhiA1 ALA 588 HA 0.00 -0.10 0.34 -0.75 4.34 3.82 1vhiA1 ALA 588 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 1vhiA1 PRO 589 HA 0.00 0.08 0.34 -0.51 4.44 4.36 1vhiA1 PRO 589 HB2 0.01 0.08 0.01 -0.04 2.28 2.34 1vhiA1 PRO 589 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 1vhiA1 PRO 589 HG2 0.02 -0.05 -0.06 -0.04 2.03 1.90 1vhiA1 PRO 589 HG3 0.02 -0.00 -0.01 -0.04 2.03 1.99 1vhiA1 PRO 589 HD2 0.01 0.12 0.33 -0.04 3.68 4.10 1vhiA1 PRO 589 HD3 0.01 0.11 0.16 -0.04 3.65 3.88 1vhiA1 THR 590 H 0.01 0.38 -0.10 -0.55 8.28 8.02 1vhiA1 THR 590 HA 0.01 -0.06 0.26 -0.75 4.39 3.85 1vhiA1 THR 590 HB 0.01 0.27 0.02 -0.04 4.32 4.58 1vhiA1 THR 590 HG23 0.02 0.00 -0.04 -0.04 1.22 1.16 1vhiA1 CYS 591 H -0.00 0.14 -0.58 -0.55 8.50 7.51 1vhiA1 CYS 591 HA -0.01 0.24 0.09 -0.75 4.58 4.15 1vhiA1 CYS 591 HB2 -0.01 -0.03 0.03 -0.04 2.97 2.92 1vhiA1 CYS 591 HB3 -0.01 0.36 0.02 -0.04 2.97 3.31 1vhiA1 ASN 592 H -0.01 0.44 -0.74 -0.55 8.53 7.66 1vhiA1 ASN 592 HD21 -0.00 -0.04 -0.06 -0.04 7.03 6.89 1vhiA1 ASN 592 HD22 -0.01 0.12 -0.13 -0.04 7.74 7.68 1vhiA1 ASN 592 HA -0.03 0.17 0.60 -0.75 4.76 4.75 1vhiA1 ASN 592 HB2 -0.01 0.13 0.16 -0.04 2.88 3.11 1vhiA1 ASN 592 HB3 -0.02 -0.07 0.21 -0.04 2.79 2.86 1vhiA1 ILE 593 H -0.04 0.37 -0.30 -0.55 8.25 7.72 1vhiA1 ILE 593 HA -0.10 0.04 0.52 -0.75 4.18 3.88 1vhiA1 ILE 593 HB -0.04 0.20 0.09 -0.04 1.89 2.10 1vhiA1 ILE 593 HG12 -0.01 0.05 -0.35 -0.04 1.49 1.14 1vhiA1 ILE 593 HG13 -0.01 -0.08 -0.11 -0.04 1.21 0.97 1vhiA1 ILE 593 HG23 -0.07 -0.02 -0.24 -0.04 0.93 0.56 1vhiA1 ILE 593 HD13 0.03 -0.03 -0.12 -0.04 0.88 0.72 1vhiA1 ARG 594 H -0.37 0.64 0.39 -0.55 8.46 8.58 1vhiA1 ARG 594 HA -0.22 0.19 0.78 -0.75 4.34 4.33 1vhiA1 ARG 594 HB2 -1.61 -0.05 -0.08 -0.04 1.90 0.12 1vhiA1 ARG 594 HB3 -0.38 -0.01 0.07 -0.04 1.80 1.43 1vhiA1 ARG 594 HG2 -0.46 0.07 0.12 -0.04 1.67 1.36 1vhiA1 ARG 594 HG3 -0.63 -0.07 -0.02 -0.04 1.67 0.90 1vhiA1 ARG 594 HD2 -0.17 0.08 -0.26 -0.04 3.22 2.83 1vhiA1 ARG 594 HD3 -0.12 0.09 -0.07 -0.04 3.22 3.08 1vhiA1 VAL 595 H -0.11 0.26 0.21 -0.55 8.24 8.05 1vhiA1 VAL 595 HA 0.00 0.38 1.02 -0.75 4.13 4.78 1vhiA1 VAL 595 HB -0.10 0.03 -0.46 -0.04 2.12 1.55 1vhiA1 VAL 595 HG13 -0.05 -0.00 -0.01 -0.04 0.97 0.86 1vhiA1 VAL 595 HG23 -0.06 -0.01 -0.11 -0.04 0.95 0.73 1vhiA1 THR 596 H 0.12 0.40 0.34 -0.55 8.28 8.58 1vhiA1 THR 596 HA 0.03 0.11 0.77 -0.75 4.39 4.54 1vhiA1 THR 596 HB 0.15 0.01 -0.12 -0.04 4.32 4.31 1vhiA1 THR 596 HG23 0.04 0.02 -0.07 -0.04 1.22 1.17 1vhiA1 VAL 597 H -0.00 0.13 0.20 -0.55 8.24 8.02 1vhiA1 VAL 597 HA -0.01 0.26 0.91 -0.75 4.13 4.54 1vhiA1 VAL 597 HB -0.01 -0.03 0.15 -0.04 2.12 2.19 1vhiA1 VAL 597 HG13 0.02 -0.00 -0.02 -0.04 0.97 0.92 1vhiA1 VAL 597 HG23 -0.01 -0.00 -0.05 -0.04 0.95 0.84 1vhiA1 CYS 598 H -0.05 0.61 0.32 -0.55 8.50 8.83 1vhiA1 CYS 598 HA -0.13 0.07 0.20 -0.75 4.58 3.97 1vhiA1 CYS 598 HB2 -0.33 0.04 0.06 -0.04 2.97 2.70 1vhiA1 CYS 598 HB3 -0.16 0.13 -0.00 -0.04 2.97 2.89 1vhiA1 SER 599 H -0.21 0.25 0.17 -0.55 8.46 8.13 1vhiA1 SER 599 HA -0.04 0.32 0.99 -0.75 4.49 5.00 1vhiA1 SER 599 HB2 0.19 0.07 0.04 -0.04 3.95 4.21 1vhiA1 SER 599 HB3 0.16 -0.03 0.01 -0.04 3.93 4.04 1vhiA1 PHE 600 H 0.14 0.66 0.20 -0.55 8.34 8.79 1vhiA1 PHE 600 HA 0.08 0.12 0.84 -0.75 4.62 4.91 1vhiA1 PHE 600 HB2 0.13 0.00 0.11 -0.04 3.15 3.35 1vhiA1 PHE 600 HB3 0.10 0.01 -0.10 -0.04 3.06 3.03 1vhiA1 PHE 600 HD2 0.15 -0.01 -0.22 -0.04 7.28 7.16 1vhiA1 PHE 600 HE2 0.15 0.04 -0.28 -0.04 7.38 7.25 1vhiA1 PHE 600 HZ 0.07 0.00 -0.21 -0.04 7.32 7.14 1vhiA1 ASP 601 H 0.13 0.20 0.10 -0.55 8.40 8.28 1vhiA1 ASP 601 HA 0.08 0.07 0.27 -0.75 4.63 4.29 1vhiA1 ASP 601 HB2 0.08 -0.03 0.13 -0.04 2.71 2.85 1vhiA1 ASP 601 HB3 0.05 0.04 -0.00 -0.04 2.70 2.75 1vhiA1 ASP 602 H 0.14 0.07 -0.11 -0.55 8.40 7.96 1vhiA1 ASP 602 HA 0.08 0.25 1.03 -0.75 4.63 5.24 1vhiA1 ASP 602 HB2 0.07 0.04 0.06 -0.04 2.71 2.84 1vhiA1 ASP 602 HB3 0.05 0.01 0.17 -0.04 2.70 2.89 1vhiA1 GLY 603 H 0.23 0.23 -0.53 -0.55 8.43 7.81 1vhiA1 GLY 603 HA2 0.23 0.12 0.30 -0.51 4.01 4.15 1vhiA1 GLY 603 HA3 0.12 0.05 0.46 -0.51 4.01 4.13 1vhiA1 VAL 604 H 0.11 0.54 0.26 -0.55 8.24 8.60 1vhiA1 VAL 604 HA -0.08 0.20 0.99 -0.75 4.13 4.48 1vhiA1 VAL 604 HB -0.34 -0.01 0.11 -0.04 2.12 1.84 1vhiA1 VAL 604 HG13 -0.37 -0.01 -0.22 -0.04 0.97 0.34 1vhiA1 VAL 604 HG23 -0.60 -0.01 -0.15 -0.04 0.95 0.15 1vhiA1 ASP 605 H -0.05 0.17 0.01 -0.55 8.40 7.98 1vhiA1 ASP 605 HA 0.06 0.18 1.18 -0.75 4.63 5.30 1vhiA1 ASP 605 HB2 -0.02 -0.03 0.15 -0.04 2.71 2.77 1vhiA1 ASP 605 HB3 0.01 0.06 0.02 -0.04 2.70 2.75 1vhiA1 LEU 606 H -0.08 0.21 0.11 -0.55 8.37 8.07 1vhiA1 LEU 606 HA -0.30 0.09 0.39 -0.75 4.35 3.78 1vhiA1 LEU 606 HB2 -0.48 0.00 0.05 -0.04 1.64 1.17 1vhiA1 LEU 606 HB3 -0.47 0.02 0.01 -0.04 1.64 1.16 1vhiA1 LEU 606 HG -0.91 0.05 0.01 -0.04 1.64 0.75 1vhiA1 LEU 606 HD13 -1.51 -0.00 -0.04 -0.04 0.93 -0.66 1vhiA1 LEU 606 HD23 -1.17 -0.01 -0.12 -0.04 0.89 -0.44 1vhiA1 PRO 607 HA -0.04 0.16 0.10 -0.51 4.44 4.14 1vhiA1 PRO 607 HB2 -0.05 0.02 0.06 -0.04 2.28 2.27 1vhiA1 PRO 607 HB3 -0.05 0.04 0.03 -0.04 2.02 2.00 1vhiA1 PRO 607 HG2 -0.09 0.03 0.07 -0.04 2.03 2.00 1vhiA1 PRO 607 HG3 -0.08 0.03 0.06 -0.04 2.03 2.01 1vhiA1 PRO 607 HD2 -0.19 0.07 0.18 -0.04 3.68 3.71 1vhiA1 PRO 607 HD3 -0.13 0.23 0.17 -0.04 3.65 3.89